Showing Compound Card for 1-azaindan-2-one (CDB005582)

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Record Information
Version1.0
Created at2020-04-27 16:34:59 UTC
Updated at2021-01-04 20:37:46 UTC
CannabisDB IDCDB005582
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name1-azaindan-2-one
Description1-Azaindan-2-one, also known as 2-Indolinone or 1,3-dihydro-(2H)-indol-2-one, belongs to the class of organic compounds known as indolines. Indolines are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole. An indolinone has an oxo group at position 2. 1-azaindan-2-one is an essentially neutral compound. 2-Indolinone is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,3-Dihydroindol-2-oneChEBI
2-IndolinoneChEBI
2-OxindoleChEBI
OxindoleChEBI
1,3-Dihydro-2H-indol-2-oneHMDB
2,3-Dihydro-1H-indol-2-oneHMDB
2-IndoloneHMDB
2-oxo-2,3-DihydroindoleHMDB
2-OxoindoleHMDB
2-OxoindolineHMDB
indol-2(3H)-OneHMDB
Indoline-2-oneHMDB
OxindolHMDB
Chemical FormulaC8H7NO
Average Molecular Weight133.15
Monoisotopic Molecular Weight133.0528
IUPAC Name2,3-dihydro-1H-indol-2-one
Traditional Nameoxindole
CAS Registry Number59-48-3
SMILES
OC1=NC2=CC=CC=C2C1
InChI Identifier
InChI=1S/C8H7NO/c10-8-5-6-3-1-2-4-7(6)9-8/h1-4H,5H2,(H,9,10)
InChI KeyJYGFTBXVXVMTGB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as indolines. Indolines are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassIndolines
Direct ParentIndolines
Alternative Parents
Substituents
  • Dihydroindole
  • Benzenoid
  • Carboxamide group
  • Lactam
  • Secondary carboxylic acid amide
  • Azacycle
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Biological location:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.07ChemAxon
pKa (Strongest Acidic)12.14ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.1 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity39.58 m³·mol⁻¹ChemAxon
Polarizability13.7 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS1-azaindan-2-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0pc0-5900000000-f6bbfe5eb991c30cf08fSpectrum
Predicted GC-MS1-azaindan-2-one, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0fkc-9700000000-4e905c0b34e3718cf778Spectrum
Predicted GC-MS1-azaindan-2-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS1-azaindan-2-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS1-azaindan-2-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 10V, positivesplash10-001i-0900000000-428745b10de989a51f632020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 20V, positivesplash10-001i-0900000000-8c4d3af4ee24592447f32020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 30V, positivesplash10-001i-0900000000-f4245f701b184b14b01f2020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 40V, positivesplash10-001i-0900000000-fc6e7804b5063a20c33e2020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 19V, positivesplash10-001i-0900000000-a8b4ade540a6eab420522020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-001i-0900000000-8c4d3af4ee24592447f32021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 0V, Positivesplash10-001i-0900000000-ec834272fbe5a83926b82021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-0a7i-9600000000-85c97117b121fd7428f52021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-001i-5900000000-a8596bbcdff97c32863d2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-001j-8900000000-9dfcc1ae5476291777502021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-428745b10de989a51f632021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-001i-0900000000-f4245f701b184b14b01f2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 0V, Positivesplash10-001i-0900000000-2d61e357d39d4519cb2a2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-004i-9000000000-b5c3d9e9273c6e9796e72021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-00ke-9100000000-47a1fca0d94b913cf4b52021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-001i-0900000000-fc6e7804b5063a20c33e2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-004i-9000000000-949b7ddeeac8fcf3f9312021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-004i-9400000000-039f74389104c32c587c2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-e322528168e0774482082021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-8141ba8a6cd5d97d22cb2017-10-06View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0900000000-65e56944ffb19b08f9fe2017-10-06View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9600000000-d95cad7618cc4d53c3f32017-10-06View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-a20633b03070d7ae55322017-10-06View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-653836eaec8cafcaf4812017-10-06View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-0900000000-a8b87f07ff7140fbebad2017-10-06View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0061918
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID284794
KEGG Compound IDC12312
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound321710
PDB IDNot Available
ChEBI ID31697
References
General ReferencesNot Available